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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >IS WATER STRUCTURE AROUND HYDROPHOBIC GROUPS CLATHRATE-LIKE
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IS WATER STRUCTURE AROUND HYDROPHOBIC GROUPS CLATHRATE-LIKE

机译：憎水群体周围的水结构是否像包合物一样

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摘要

The term ''clathrate structure'' is quantified for solvation of nonpolar groups by enumerating hydrogen-bonded ring sizes both in the solvation shell and through the shell-bulk interface and comparing it to a bulk control using the ST4 water model. For clathrate-like structure to be evident, the distributions along the hydrophobic surface are expected to be dominated by pentagons, with significant depletion of hexagons and larger polygons, While the distribution in this region is indeed distinguished by a large number of pentagons, there are significant contributions from hexagons and larger rings as well. Calculated polygon distributions through the shell-bulk interface indicate that when water structure is highly cooperative along the hydrophobic surface, hydrogen-bonded pathways leading back into bulk are then reduced, These results are qualitatively consistent with the observation that hydrophobicity is proportional to the nonpolar solute surface area. [References: 20]
机译：通过枚举溶剂化壳中以及通过壳-本体界面的氢键合环的大小并将其与使用ST4水模型的本体控制进行比较，可以量化术语``包合物结构''以用于非极性基团的溶剂化。对于明显的笼形结构，预期沿疏水表面的分布以五边形为主，六边形和较大的多边形显着耗尽。尽管该区域的分布确实以大量的五边形来区分，但仍有六边形和更大的圆环也有重要贡献。通过壳-本体界面计算的多边形分布表明，当水结构沿疏水性表面高度协作时，然后减少了氢结合的通道，这些通道通向主体，这些结果与疏水性与非极性溶质成正比的观察在质量上是一致的表面积。 [参考：20]

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